2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine

C17H24BrClFN — CID 105400316

IUPAC2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine
SMILESCNCCC1(CCc2cc(Cl)c(Br)cc2F)CCCCC1
InChIInChI=1S/C17H24BrClFN/c1-21-10-9-17(6-3-2-4-7-17)8-5-13-11-15(19)14(18)12-16(13)20/h11-12,21H,2-10H2,1H3
InChIKeyYHMFQTHQOOREDN-UHFFFAOYSA-N
MW376.74 g/mol
LogP5.73
Rot. Bonds6

About 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine

2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine (PubChem CID 105400316) has the molecular formula C17H24BrClFN and a molecular weight of 376.74 g/mol. Its IUPAC name is 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine
PubChem CID105400316
Molecular FormulaC17H24BrClFN
Molecular Weight376.74 g/mol
Exact Mass375.08
IUPAC Name2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine
SMILESCNCCC1(CCc2cc(Cl)c(Br)cc2F)CCCCC1
InChIInChI=1S/C17H24BrClFN/c1-21-10-9-17(6-3-2-4-7-17)8-5-13-11-15(19)14(18)12-16(13)20/h11-12,21H,2-10H2,1H3
InChIKeyYHMFQTHQOOREDN-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.74
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromo-5-chloro-2-fluorophenyl)-N-methylpentan-1-amine
CID 105400371
2-[1-[2-(2,5-dibromophenyl)ethyl]cyclohexyl]-N-methylethanamine
CID 65303142
2-[1-[2-(2,5-dibromophenyl)ethyl]cyclopentyl]-N-methylethanamine
CID 65304755
2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine
CID 80535027
2-[1-[2-(2,5-dimethylthiophen-3-yl)ethyl]cyclohexyl]-N-methylethanamine
CID 65303461
2-[1-[2-(4-fluorophenyl)ethyl]cyclopentyl]-N-methylethanamine
CID 65304957
2-[1-[2-(3,4-dimethylphenyl)ethyl]cyclohexyl]-N-methylethanamine
CID 65303462
2-[1-[2-(3-chloro-4-methoxyphenyl)ethyl]cyclopentyl]-N-methylethanamine
CID 65303673
5-(4-bromo-5-chloro-2-fluorophenyl)-3-methyl-N-propan-2-ylpentan-1-amine
CID 105400317
N-methyl-2-[1-[2-(4-propylphenyl)ethyl]cyclohexyl]ethanamine
CID 65303003
N-[2-[1-[2-(2,4-difluorophenyl)ethyl]cyclopentyl]ethyl]cyclopropanamine
CID 65304618
6-(4-bromo-5-chloro-2-fluorophenyl)-N-propylhexan-1-amine
CID 105400378

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine?
The IUPAC name of 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine (CID 105400316) is 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine.
What is the SMILES notation for 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine?
The canonical SMILES for 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine is CNCCC1(CCc2cc(Cl)c(Br)cc2F)CCCCC1.
What is the InChIKey of 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine?
The InChIKey is YHMFQTHQOOREDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClFN/c1-21-10-9-17(6-3-2-4-7-17)8-5-13-11-15(19)14(18)12-16(13)20/h11-12,21H,2-10H2,1H3.
What are the key properties of 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine?
2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine has a molecular weight of 376.74 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)ethyl]cyclohexyl]-N-methylethanamine is sourced from PubChem (CID 105400316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).